(6S)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C32H33F2N5O4 — CID 143145109

About (6S)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 143145109) has the molecular formula C32H33F2N5O4 and a molecular weight of 589.64 g/mol. Its IUPAC name is (6S)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 143145109
• Molecular Formula: C32H33F2N5O4
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.25
• IUPAC Name: (6S)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C=CCN1CC(=O)N2C(C(C)N(Cc3ccc(F)cc3F)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C32H33F2N5O4/c1-3-15-36-20-29(41)38-28(16-22-9-13-26(40)14-10-22)31(42)37(19-24-11-12-25(33)17-27(24)34)21(2)30(38)39(36)32(43)35-18-23-7-5-4-6-8-23/h3-14,17,21,28,30,40H,1,15-16,18-20H2,2H3,(H,35,43)/t21?,28-,30?/m0/s1
• InChIKey: HQVVKSIVIZNEBS-YDZQEPRFSA-N
• XLogP: 3.80
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 143145109) is (6S)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=CCN1CC(=O)N2C(C(C)N(Cc3ccc(F)cc3F)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1.

What is the InChIKey of (6S)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is HQVVKSIVIZNEBS-YDZQEPRFSA-N. The full InChI is InChI=1S/C32H33F2N5O4/c1-3-15-36-20-29(41)38-28(16-22-9-13-26(40)14-10-22)31(42)37(19-24-11-12-25(33)17-27(24)34)21(2)30(38)39(36)32(43)35-18-23-7-5-4-6-8-23/h3-14,17,21,28,30,40H,1,15-16,18-20H2,2H3,(H,35,43)/t21?,28-,30?/m0/s1.

What are the key properties of (6S)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 589.64 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 143145109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).